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NCID-ZINC01704688

 MMsINC code: MMs02333423
Type: Neutral
Formula: C4H7N3OS
SMILES:   s1cc(nc1N)CON
InChI:   InChI=1/C4H7N3OS/c5-4-7-3(1-8-6)2-9-4/h2H,1,6H2,(H2,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.186 g/mol  logS: -0.93217  SlogP: 0.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180542  Sterimol/B1: 2.24549  Sterimol/B2: 2.52697  Sterimol/B3: 2.54573
  Sterimol/B4: 4.13861  Sterimol/L: 11.3313 
 
 Surface and Volume Properties
  Accessible surface: 321.474  Positive charged surface: 200.037  Negative charged surface: 121.437  Volume: 123.5
  Hydrophobic surface: 138.171  Hydrophilic surface: 183.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.